(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 859953
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: c1(c(cc(cc1OC)OC)Cl)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(Cl)c(c(c1)OC)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H24ClNO3/c1-11-9-18(6-5-16(11,2)19)10-13-14(17)7-12(20-3)8-15(13)21-4/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
• InChIKey: FNELBNAVECLMMI-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(2-chloro-4,6-dimethoxybenzyl)-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38551342
• LogD (pH = 7.4): 1.9798414
• Log P: 2.2813046
• Molar Refractivity: 85.1108 cm^3
• Polarizability: 33.393967 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -2.79
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4